Compound Detail
CHEMBL63703
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Basic Information
| ChEMBL ID | CHEMBL63703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSNHNKLTGOOICN-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
5.05
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.06
Ki 3 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.08 | 7.08 | 83.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.67 | 5.67 | 2160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 83.0 | nM | 7.08 | Inhibition of [125I]RTI-55 binding to dopamine transporter | 10649976 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 87.0 | nM | 7.06 | Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in H... | 10649976 |
| Sodium-dependent noradrenaline transporter | Ki | = | 180.0 | nM | 6.75 | Binding affinity at the norepinephrine transporter was measured using [125I]RTI-... | 10649976 |
| Sodium-dependent dopamine transporter | IC50 | = | 270.0 | nM | 6.57 | Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine tr... | 10649976 |
| Sodium-dependent serotonin transporter | IC50 | = | 1860.0 | nM | 5.73 | Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin trans... | 10649976 |
| Sodium-dependent serotonin transporter | Ki | = | 2160.0 | nM | 5.67 | Binding affinity for serotonin transporter using [125I]RTI-55 | 10649976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649976 | 10.1021/jm9902178 | Sodium-dependent dopamine transporter | 2 |
| 10649976 | 10.1021/jm9902178 | Sodium-dependent serotonin transporter | 2 |
| 10649976 | 10.1021/jm9902178 | Sodium-dependent noradrenaline transporter | 2 |
| 10649976 | 10.1021/jm9902178 | Unchecked | 2 |
| 10649976 | 10.1021/jm9902178 | Monoamine transporters; serotonin & dopamine | 1 |
| 10649976 | 10.1021/jm9902178 | Monoamine transporters; Norepinephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine